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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C*V	²Σ

	hartrees
Energy at 0K	-90.094030
Energy at 298.15K	-90.093496
HF Energy	-90.094030
Nuclear repulsion energy	17.656192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3999	3949	205.80
2	A'	1329	1312	94.29
3	A'	102	101	173.31

Atom	x (Å)	y (Å)
O1	0.022	-0.353
Be2	0.022	1.023
H3	-0.259	-1.267

	O1	Be2	H3
O1		1.3754	0.9564
Be2	1.3754		2.3067
H3	0.9564	2.3067

All results from a given calculation for BeOH (beryllium monohydroxide)

using model chemistry: LSDA/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-90.094018
Energy at 298.15K
HF Energy	-90.094018
Nuclear repulsion energy	17.687751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4014	3965	221.06
2	Σ	1338	1322	97.87
3	Π	67i	66i	165.43
3	Π	67i	66i	165.43

Number	Element	Mulliken
1	O	-0.470
2	Be	0.190
3	H	0.279

	x	y	z	Total
	-0.545	-1.517	0.000	1.612
CHELPG
AIM
ESP

	x	y	z
x	4.567	0.092	0.000
y	0.092	4.351	0.000
z	0.000	0.000	4.515

<r²>	14.257
(<r²>)^1/2	3.776